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| CAS No.: | 21770-81-0 |
|---|---|
| Name: | 1-Methylguanidine hydrochloride |
| Article Data: | 4 |
| Molecular Structure: | |
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|
|
| Formula: | C2H8ClN3 |
| Molecular Weight: | 109.559 |
| Synonyms: | 1-Methylguanidine hydrochloride (1:1); |
| EINECS: | 245-147-3 |
| Density: | 1.22?g/mL?at 20?°C(lit.) |
| Melting Point: | -20 °C |
| Boiling Point: | 95.9 °C at 760 mmHg |
| Flash Point: | 11.8 °C |
| Appearance: | crystalline |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36/37 |
| PSA: | 61.90000 |
| LogP: | 1.09220 |
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Specification
The Guanidine, N-methyl-,hydrochloride (1:1), with the CAS registry number of 21770-81-0, is also known as 1-Methylguanidine hydrochloride (1:1). This chemical's molecular formula is C2H8ClN3 and molecular weight is 109.56. What's more, its IUPAC name is 2-Methylguanidine hydrochloride.
Physical properties about the Guanidine, N-methyl-,hydrochloride (1:1) are: (1)ACD/LogP: -1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.49; (4)ACD/LogD (pH 7.4): -3.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 15.6 Å2; (13)Flash Point: 11.8 °C; (14)Enthalpy of Vaporization: 33.55 kJ/mol; (15)Boiling Point: 95.9 °C at 760 mmHg; (16)Vapour Pressure: 44.5 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. It is harmful if swallowed. In addition, during using it, wear suitable protective clothing, gloves.
You can still convert the following datas into molecular structure:
(1) SMILES: [Cl-].[N@H]=C(N)[NH2+]C
(2) InChI: InChI=1/C2H7N3.ClH/c1-5-2(3)4;/h1H3,(H4,3,4,5);1H
(3) InChIKey: VJQCNCOGZPSOQZ-UHFFFAOYAR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 18mg/kg (18mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04013, | |
| mouse | LD50 | oral | 680mg/kg (680mg/kg) | Cesko-Slovenska Farmacie. Vol. 1, Pg. 434, 1952. | |
| rat | LDLo | subcutaneous | 375mg/kg (375mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 28, Pg. 251, 1926. |